Condensed-phase relaxation of multilevel quantum systems. II. Comparison of path integral calculations and second-order relaxation theory for a nondegenerate three-level system

Article Abstract:

A generalization of the model to the case of a nondegenerate three-level system coupled to a high-dimensional bath is considered, such a model system has direct relevance to a large class of donor-bridge-acceptor electron transfer processes. Numerically exact path integral calculations to the predictions of second-order time-local relaxation theory are compared because the quantum dynamics of this system cannot be computed analytically.

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Condensed-phase relaxation of multilevel quantum systems. I. An exactly solvable model

Article Abstract:

An analytically solvable model of multilevel condensed-phase quantum dynamics relevant to vibrational relaxation and electron transfer is presented. It is demonstrated that for N>2 the long-time steady-state system site occupation probabilities are not the same for all sites, that is, they are distributed in a non-Boltzmann manner, which depends on the initial conditions and the number of levels in the system.

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A dynamic lattice Monte Carlo model of ion transport in inhomogeneous dielectric environments: Method and implementation

Article Abstract:

A dynamic lattice Monte Carlo (DLMC) simulation approach to the description of ion transport in dielectric environments is reported. The performance of the method is verified by comparing the numerical results to exact solutions for simple geometries, and to mean field (Poisson-Nernst-Planck, PNP) theory in a system where PNP should provide a reasonable description.

Usage, Lattice dynamics, Monte Carlo method, Monte Carlo methods

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